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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.64668738; eV
	30-Jul-2020	AC_freq_TS_HBr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-707.88193178; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.27659655; eV
	17-Oct-2017	/Adsorption/niru/7x4 slab_Ni_Ru	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-432.46296909; eV
	8-May-2017	Ru-4-54	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-353.41231376; eV
	26-Oct-2017	/Other_Phosphines TS-4-5-I-PMe2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2371.43028050; Eh
	26-Oct-2017	/Other_Phosphines NiPMe2Ph-2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1475.29545173; Eh
	26-Oct-2017	/Other_Phosphines PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1036.54805321; Eh
	29-Feb-2016	FCa-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-2464.20889831; Eh
	17-Oct-2017	/Adsorption/niru/4x4/benzene 2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-415.36421208; eV

Results 2231-2240 of 104079 (Search time: 0.005 seconds).